Journal article
Optimal parametrisation of the Pariser-Parr-Pople Model for benzene and biphenyl
- Abstract:
-
We obtain a parametrisation of the Pariser-Parr-Pople model of the π-conjugated systems which is optimal for benzene, biphenyl and poly(para-phenylene). We first optimise agreement with experiment for a number of low-lying excitations of benzene, leading to a phenyl transfer integral of 2.539 eV, an on-site Coulomb energy of 10.06 eV and a relative error of 2.8%, compared with 7.4% using the standard values. We next optimise agreement for the long axis polarised optical transitions of bipheny...
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Bibliographic Details
- Journal:
- Chemical Physics Letters
- Volume:
- 294
- Issue:
- 4-5
- Pages:
- 305-313
- Publication date:
- 1998-09-18
- ISSN:
-
0009-2614
- Source identifiers:
-
326156
Item Description
- Language:
- English
- Pubs id:
-
pubs:326156
- UUID:
-
uuid:6893632d-1a79-43e9-85d2-bf42faa87699
- Local pid:
- pubs:326156
- Deposit date:
- 2013-11-17
Terms of use
- Copyright date:
- 1998
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